Return to Nuclear Incident Characterization Use Case
PI: Neil Henson
Project Team: Michel Sassi, Andrew Ritzmann, Scott Muller, David Abrecht, Alyssa Johnson
Project Term: October 2018 to September 2020
Key Science Questions:
- How is the chemical change of iodine-containing molecule driven by adsorption on capture materials?
- Can we predict with quantified certainty what molecular fragments are produced when radioiodine-containing molecules undergo decay both the gas phase and on a surface?
Project Description: This project brings together several computational chemistry techniques, including quantum chemistry, molecular mechanics methods based on empirical forcefield and chemical kinetics, to build a modeling capability that will allow a greater understanding of sorption processes. The project goal is to develop a capability to predict the behavior and performance of a solid sorbent material for the effective capture and analysis of radioiodine samples in a real-world environment.
Working closely with CDI’s experimental projects and data integration, the modeling capability will use computational methods to provide information on the gas phase and sorption behavior of radioiodine-containing and associated radiogenic molecules on solid sorbent surfaces to quantify the change in a chemical form that occurs during the adsorption and desorption processes.
The project team’s tasks include the modeling of:
- sorption of molecules on pristine graphitic surfaces
- effect of radiolytic transmutation of molecules in the gas phase and on surfaces
- sorption of molecules on defect (edge) sites on graphitic surfaces
- interaction of molecules with impregnation agents for selective binding
- kinetics of molecules in the gas phase and during the adsorption process